1-(4-chlorophenyl)-5-fluoro-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole

C20H20ClFN2O — CID 123923174

IUPAC1-(4-chlorophenyl)-5-fluoro-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole
SMILESFC1=CCCC=c2c(c(C3CCOCC3)nn2-c2ccc(Cl)cc2)=C1
InChIInChI=1S/C20H20ClFN2O/c21-15-5-7-17(8-6-15)24-19-4-2-1-3-16(22)13-18(19)20(23-24)14-9-11-25-12-10-14/h3-8,13-14H,1-2,9-12H2
InChIKeyHZSACGXMEDSCIU-UHFFFAOYSA-N
MW358.84 g/mol
LogP3.63
Rot. Bonds2

About 1-(4-chlorophenyl)-5-fluoro-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole

1-(4-chlorophenyl)-5-fluoro-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole (PubChem CID 123923174) has the molecular formula C20H20ClFN2O and a molecular weight of 358.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-fluoro-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-fluoro-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole
PubChem CID123923174
Molecular FormulaC20H20ClFN2O
Molecular Weight358.84 g/mol
Exact Mass358.12
IUPAC Name1-(4-chlorophenyl)-5-fluoro-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole
SMILESFC1=CCCC=c2c(c(C3CCOCC3)nn2-c2ccc(Cl)cc2)=C1
InChIInChI=1S/C20H20ClFN2O/c21-15-5-7-17(8-6-15)24-19-4-2-1-3-16(22)13-18(19)20(23-24)14-9-11-25-12-10-14/h3-8,13-14H,1-2,9-12H2
InChIKeyHZSACGXMEDSCIU-UHFFFAOYSA-N
XLogP3.63
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-fluoro-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole?
The IUPAC name of 1-(4-chlorophenyl)-5-fluoro-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole (CID 123923174) is 1-(4-chlorophenyl)-5-fluoro-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole.
What is the SMILES notation for 1-(4-chlorophenyl)-5-fluoro-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole?
The canonical SMILES for 1-(4-chlorophenyl)-5-fluoro-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole is FC1=CCCC=c2c(c(C3CCOCC3)nn2-c2ccc(Cl)cc2)=C1.
What is the InChIKey of 1-(4-chlorophenyl)-5-fluoro-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole?
The InChIKey is HZSACGXMEDSCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O/c21-15-5-7-17(8-6-15)24-19-4-2-1-3-16(22)13-18(19)20(23-24)14-9-11-25-12-10-14/h3-8,13-14H,1-2,9-12H2.
What are the key properties of 1-(4-chlorophenyl)-5-fluoro-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole?
1-(4-chlorophenyl)-5-fluoro-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole has a molecular weight of 358.84 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-fluoro-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole is sourced from PubChem (CID 123923174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).